3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C16H17NO4S2 — CID 18754355

About 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 18754355) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 18754355
• Molecular Formula: C16H17NO4S2
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.06
• IUPAC Name: 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CC(C)Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C16H17NO4S2/c1-10(2)21-12-5-3-11(4-6-12)9-13-15(20)17(16(22)23-13)8-7-14(18)19/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/b13-9-
• InChIKey: FCAIKTRELQPLTH-LCYFTJDESA-N
• XLogP: 3.15
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 18754355) is 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC(C)Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1.

What is the InChIKey of 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is FCAIKTRELQPLTH-LCYFTJDESA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-10(2)21-12-5-3-11(4-6-12)9-13-15(20)17(16(22)23-13)8-7-14(18)19/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/b13-9-.

What are the key properties of 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 18754355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).